4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide

C9H13F3N4O2 — CID 58935516

IUPAC4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C9H13F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h2-4,13H2,1H3,(H2,14,17)
InChIKeyQXVMXAIBOHZSQW-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.45
Rot. Bonds5

About 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide

4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (PubChem CID 58935516) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
PubChem CID58935516
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C9H13F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h2-4,13H2,1H3,(H2,14,17)
InChIKeyQXVMXAIBOHZSQW-UHFFFAOYSA-N
XLogP0.45
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (CID 58935516) is 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is Cc1nn(CCOCC(F)(F)F)c(C(N)=O)c1N.
What is the InChIKey of 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The InChIKey is QXVMXAIBOHZSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h2-4,13H2,1H3,(H2,14,17).
What are the key properties of 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide has a molecular weight of 266.22 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58935516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).